3-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]propanamide;3-ethoxy-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]benzamide

C43H44N4O9 — CID 69380090

About 3-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]propanamide;3-ethoxy-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]benzamide

3-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]propanamide;3-ethoxy-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]benzamide (PubChem CID 69380090) has the molecular formula C43H44N4O9 and a molecular weight of 760.84 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]propanamide;3-ethoxy-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]propanamide;3-ethoxy-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]benzamide
• PubChem CID: 69380090
• Molecular Formula: C43H44N4O9
• Molecular Weight: 760.84 g/mol
• Exact Mass: 760.31
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]propanamide;3-ethoxy-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]benzamide
• SMILES: CC(CO)n1ccc2c(NC(=O)CCc3ccc4c(c3)OCO4)cccc2c1=O.CCOc1cccc(C(=O)Nc2cccc3c(=O)n(C(C)CO)ccc23)c1
• InChI: InChI=1S/C22H22N2O5.C21H22N2O4/c1-14(12-25)24-10-9-16-17(22(24)27)3-2-4-18(16)23-21(26)8-6-15-5-7-19-20(11-15)29-13-28-19;1-3-27-16-7-4-6-15(12-16)20(25)22-19-9-5-8-18-17(19)10-11-23(21(18)26)14(2)13-24/h2-5,7,9-11,14,25H,6,8,12-13H2,1H3,(H,23,26);4-12,14,24H,3,13H2,1-2H3,(H,22,25)
• InChIKey: GHSDYIDJIDWOIN-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 170.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.84
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]propanamide;3-ethoxy-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]benzamide?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]propanamide;3-ethoxy-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]benzamide (CID 69380090) is 3-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]propanamide;3-ethoxy-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]benzamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]propanamide;3-ethoxy-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]benzamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]propanamide;3-ethoxy-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]benzamide is CC(CO)n1ccc2c(NC(=O)CCc3ccc4c(c3)OCO4)cccc2c1=O.CCOc1cccc(C(=O)Nc2cccc3c(=O)n(C(C)CO)ccc23)c1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]propanamide;3-ethoxy-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]benzamide?

The InChIKey is GHSDYIDJIDWOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5.C21H22N2O4/c1-14(12-25)24-10-9-16-17(22(24)27)3-2-4-18(16)23-21(26)8-6-15-5-7-19-20(11-15)29-13-28-19;1-3-27-16-7-4-6-15(12-16)20(25)22-19-9-5-8-18-17(19)10-11-23(21(18)26)14(2)13-24/h2-5,7,9-11,14,25H,6,8,12-13H2,1H3,(H,23,26);4-12,14,24H,3,13H2,1-2H3,(H,22,25).

What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]propanamide;3-ethoxy-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]benzamide?

3-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]propanamide;3-ethoxy-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]benzamide has a molecular weight of 760.84 g/mol, XLogP of 6.06, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]propanamide;3-ethoxy-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]benzamide is sourced from PubChem (CID 69380090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).